ID: ALA3732490
Chembl Id: CHEMBL3732490
PubChem CID: 72201708
Max Phase: Preclinical
Molecular Formula: C21H17N3O4S
Molecular Weight: 407.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
Standard InChI: InChI=1S/C21H17N3O4S/c1-25-14-8-17(27-12-13-6-4-3-5-7-13)15-10-19(28-18(15)9-14)16-11-24-20(22-16)29-21(23-24)26-2/h3-11H,12H2,1-2H3
Standard InChI Key: KRDDTIMFUUMXBL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 407.45 | Molecular Weight (Monoisotopic): 407.0940 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.96 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.76 |
| 1. (2013) Imidazothiadiazole derivatives as protease activated receptor 4 (PAR4) inhibitors for treating platelet aggregation, |
| 2. Miller MM, Banville J, Friends TJ, Gagnon M, Hangeland JJ, Lavallée JF, Martel A, O'Grady H, Rémillard R, Ruediger E, Tremblay F, Posy SL, Allegretto NJ, Guarino VR, Harden DG, Harper TW, Hartl K, Josephs J, Malmstrom S, Watson C, Yang Y, Zhang G, Wong P, Yang J, Bouvier M, Seiffert DA, Wexler RR, Lawrence RM, Priestley ES, Marinier A.. (2019) Discovery of Potent Protease-Activated Receptor 4 Antagonists with in Vivo Antithrombotic Efficacy., 62 (16): [PMID:31246024] [10.1021/acs.jmedchem.9b00186] |
| 3. Priestley ES, Banville J, Deon D, Dubé L, Gagnon M, Guy J, Lapointe P, Lavallée JF, Martel A, Plamondon S, Rémillard R, Ruediger E, Tremblay F, Posy SL, Guarino VR, Richter JM, Li J, Gupta A, Vetrichelvan M, Balapragalathan TJ, Mathur A, Hua J, Callejo M, Guay J, Sum CS, Cvijic ME, Watson C, Wong P, Yang J, Bouvier M, Gordon DA, Wexler RR, Marinier A.. (2022) Discovery of Two Novel Antiplatelet Clinical Candidates (BMS-986120 and BMS-986141) That Antagonize Protease-Activated Receptor 4., 65 (13.0): [PMID:35729784] [10.1021/acs.jmedchem.2c00359] |
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